ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36136669

Analogs

37817294
37817295
37817296
37817297

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	7.38	-36.3	2	3	1	37	259.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	6.17	-8.44	1	3	0	32	258.365	2	↓ MOL2 SDF SMILES Flexibase

36136670

Analogs

37817294
37817295
37817296
37817297

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	7.45	-36.74	2	3	1	37	259.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	6.25	-8.24	1	3	0	32	258.365	2	↓ MOL2 SDF SMILES Flexibase

36136671

Analogs

37817294
37817295
37817296
37817297

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	7.34	-36.52	2	3	1	37	259.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	6.14	-7.73	1	3	0	32	258.365	2	↓ MOL2 SDF SMILES Flexibase

36136674

Analogs

37817294
37817295
37817296
37817297

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	7.42	-36.68	2	3	1	37	259.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	6.22	-7.67	1	3	0	32	258.365	2	↓ MOL2 SDF SMILES Flexibase

36878661

Analogs

12923594
12923598
12888082

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	5.97	-37.08	3	3	1	46	245.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	4.64	-9.27	2	3	0	41	244.338	2	↓ MOL2 SDF SMILES Flexibase

36878662

Analogs

12923594
12923598
12888082

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	5.89	-37.21	3	3	1	46	245.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	4.58	-8.82	2	3	0	41	244.338	2	↓ MOL2 SDF SMILES Flexibase

36878663

Analogs

12923594
12923598
12888082

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	5.97	-36.61	3	3	1	46	245.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	4.59	-8.63	2	3	0	41	244.338	2	↓ MOL2 SDF SMILES Flexibase

36878664

Analogs

12923594
12923598
12888082

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	5.89	-37.41	3	3	1	46	245.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	4.53	-8.1	2	3	0	41	244.338	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 65927
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 65927 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=65927&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "65927"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results